ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate

C24H21ClN4O2 — CID 10455529

IUPACethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1-c1ccccc1
InChIInChI=1S/C24H21ClN4O2/c1-3-31-23(30)22-21(16-8-5-4-6-9-16)20(15(2)27-22)19-12-13-26-24(29-19)28-18-11-7-10-17(25)14-18/h4-14,27H,3H2,1-2H3,(H,26,28,29)
InChIKeyAUIJCMQNAODGEE-UHFFFAOYSA-N
MW432.91 g/mol
LogP6.02
Rot. Bonds6

About ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 10455529) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate
PubChem CID10455529
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Nameethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1-c1ccccc1
InChIInChI=1S/C24H21ClN4O2/c1-3-31-23(30)22-21(16-8-5-4-6-9-16)20(15(2)27-22)19-12-13-26-24(29-19)28-18-11-7-10-17(25)14-18/h4-14,27H,3H2,1-2H3,(H,26,28,29)
InChIKeyAUIJCMQNAODGEE-UHFFFAOYSA-N
XLogP6.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.91
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate (CID 10455529) is ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)c1-c1ccccc1.
What is the InChIKey of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is AUIJCMQNAODGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c1-3-31-23(30)22-21(16-8-5-4-6-9-16)20(15(2)27-22)19-12-13-26-24(29-19)28-18-11-7-10-17(25)14-18/h4-14,27H,3H2,1-2H3,(H,26,28,29).
What are the key properties of ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 432.91 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-chloroanilino)pyrimidin-4-yl]-5-methyl-3-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10455529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).